Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7204479
Preview
| Coordinates | 7204479.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 2-(4-Bromophenyl)-(3'-nitrobenzo[d])-(4''-diethylaminobenzo[h])-1,3-dioxa-6-aza-2-boracyclonon-6-ene |
|---|---|
| Formula | C23 H21 B Br N3 O4 |
| Calculated formula | C23 H21 B Br N3 O4 |
| SMILES | Brc1ccc(cc1)[B]12Oc3cc(N(=O)=O)ccc3[N]2=Cc2ccc(N(CC)CC)cc2O1 |
| Title of publication | Synthesis, crystal structures, and quadratic nonlinear optical properties in a series of push‒pull boronate derivatives |
| Authors of publication | Horacio Reyes; Blanca M. Muñoz; Norberto Farfán; Rosa Santillan; Susana Rojas-Lima; Pascal G. Lacroix; Keitaro Nakatani |
| Journal of publication | J. Mater. Chem. |
| Year of publication | 2002 |
| Journal volume | 12 |
| Journal issue | 10 |
| Pages of publication | 2898 - 2903 |
| a | 11.27 ± 0.03 Å |
| b | 16.565 ± 0.009 Å |
| c | 12.27 ± 0.012 Å |
| α | 90 ± 0.06° |
| β | 107.45 ± 0.04° |
| γ | 90 ± 0.09° |
| Cell volume | 2185 ± 6 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/a 1 |
| Hall space group symbol | -P 2yab |
| Residual factor for all reflections | 0.1605 |
| Residual factor for significantly intense reflections | 0.0431 |
| Weighted residual factors for significantly intense reflections | 0.1111 |
| Weighted residual factors for all reflections included in the refinement | 0.1524 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.973 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 194582 (current) | 2017-03-29 | cif/7/20/44/ (antanas@echidna.ibt.lt) Replacing the "¥" substring with the "'" symbol in the _chemical_name_systematic data items value in entries 7204477, 7204478, 7204479. |
7204479.cif |
| 180375 | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/44. |
7204479.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7204479.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7204479.cif |
| 7477 | 2011-01-18 | cif/7/ Updating (redepositing) the rest of the series-7 files that had non-ASCII symbols in them. Hopefully these are the last instances of non-ASCII text creeped into COD (the new cif-tools should cnvert non-ASCII symbols into XML entities or flag them as errors). |
7204479.cif |
| 3890 | 2010-12-07 | cif/7/ Adding CIFs with data extracted from New-J-Chem-2004-2000/, Org-Biomol-Chem-2004-2000/ and RSC-2004-2000/. |
7204479.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.